3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

C26H18F3N3O3 — CID 24989305

IUPAC3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(-c3noc(-c4ccc(C(F)(F)F)c(-c5ccccc5)c4)n3)ccc21
InChIInChI=1S/C26H18F3N3O3/c27-26(28,29)21-8-6-19(15-20(21)16-4-2-1-3-5-16)25-30-24(31-35-25)18-7-9-22-17(14-18)10-12-32(22)13-11-23(33)34/h1-10,12,14-15H,11,13H2,(H,33,34)
InChIKeyRAXQVKOQRHWHOU-UHFFFAOYSA-N
MW477.44 g/mol
LogP6.52
Rot. Bonds6

About 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 24989305) has the molecular formula C26H18F3N3O3 and a molecular weight of 477.44 g/mol. Its IUPAC name is 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID24989305
Molecular FormulaC26H18F3N3O3
Molecular Weight477.44 g/mol
Exact Mass477.13
IUPAC Name3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2cc(-c3noc(-c4ccc(C(F)(F)F)c(-c5ccccc5)c4)n3)ccc21
InChIInChI=1S/C26H18F3N3O3/c27-26(28,29)21-8-6-19(15-20(21)16-4-2-1-3-5-16)25-30-24(31-35-25)18-7-9-22-17(14-18)10-12-32(22)13-11-23(33)34/h1-10,12,14-15H,11,13H2,(H,33,34)
InChIKeyRAXQVKOQRHWHOU-UHFFFAOYSA-N
XLogP6.52
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 24989305) is 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2cc(-c3noc(-c4ccc(C(F)(F)F)c(-c5ccccc5)c4)n3)ccc21.
What is the InChIKey of 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is RAXQVKOQRHWHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O3/c27-26(28,29)21-8-6-19(15-20(21)16-4-2-1-3-5-16)25-30-24(31-35-25)18-7-9-22-17(14-18)10-12-32(22)13-11-23(33)34/h1-10,12,14-15H,11,13H2,(H,33,34).
What are the key properties of 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 477.44 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[3-phenyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 24989305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).